BioLiP

PDB

BioLiP

PDB CCD ID:

A1CL6

Number of entries in BioLiP:

Chemical formula:

C42 H43 Cl2 N5 O7

InChI:

InChI=1S/C42H43Cl2N5O7/c1-22-15-25(16-23(2)36(22)44)56-14-7-9-26-27-10-11-30(43)35-29-20-46(4)45-31(29)21-55-13-8-12-47-33(42(51)52)17-28-37(47)32(18-34(53-5)40(28)54-6)48-19-24(3)49(38(27)35)39(26)41(48)50/h10-11,15-18,20,24H,7-9,12-14,19,21H2,1-6H3,(H,51,52)/t24-/m1/s1

InChIKey:

WFGCEQBVWBMIHC-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c-4c3n5c2C(=O)N(C[C@H]5C)c6cc(c(c7c6n(c(c7)C(=O)O)CCCOCc8c4cn(n8)C)OC)OC)Cl
CACTVS 3.385	COc1cc2[N]3C[CH](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c7cn(C)nc7COCCCn8c(cc(c1OC)c28)C(O)=O)c46
CACTVS 3.385	COc1cc2[N@@]3C[C@@H](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c7cn(C)nc7COCCCn8c(cc(c1OC)c28)C(O)=O)c46
OpenEye OEToolkits 3.1.0.0	Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c-4c3n5c2C(=O)N(CC5C)c6cc(c(c7c6n(c(c7)C(=O)O)CCCOCc8c4cn(n8)C)OC)OC)Cl
ACDLabs 14.52	Cc1cc(cc(C)c1Cl)OCCCc1c2ccc(Cl)c3c2n2c1C(=O)N(CC2C)c1cc(OC)c(OC)c2cc(n(CCCOCc4nn(C)cc34)c21)C(=O)O

Name:

(2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name)

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).